1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium

C22H25N3O2+2 — CID 6981606

IUPAC1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3O2/c26-25(27)21-10-8-18(9-11-21)16-23-12-14-24(15-13-23)17-20-6-3-5-19-4-1-2-7-22(19)20/h1-11H,12-17H2/p+2
InChIKeyQXCXMTLODQAZPC-UHFFFAOYSA-P
MW363.46 g/mol
LogP1.23
Rot. Bonds5

About 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium

1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 6981606) has the molecular formula C22H25N3O2+2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID6981606
Molecular FormulaC22H25N3O2+2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3O2/c26-25(27)21-10-8-18(9-11-21)16-23-12-14-24(15-13-23)17-20-6-3-5-19-4-1-2-7-22(19)20/h1-11H,12-17H2/p+2
InChIKeyQXCXMTLODQAZPC-UHFFFAOYSA-P
XLogP1.23
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
1-(naphthalen-1-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium
CID 7026401
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
4-(naphthalen-1-ylmethyl)morpholin-4-ium
CID 6942888
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (CID 6981606) is 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is QXCXMTLODQAZPC-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H23N3O2/c26-25(27)21-10-8-18(9-11-21)16-23-12-14-24(15-13-23)17-20-6-3-5-19-4-1-2-7-22(19)20/h1-11H,12-17H2/p+2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 363.46 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6981606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).